[gmx-developers] reading non-gromacs trajectory formats and adding of default extension

Roland Schulz roland at utk.edu
Fri Nov 27 00:51:45 CET 2009


On Thu, Nov 26, 2009 at 2:28 PM, Michael Banck <mbanck at gmx.net> wrote:

> On Thu, Nov 26, 2009 at 07:36:53AM -0500, Roland Schulz wrote:
> > I just commited the Gromacs support for the VMD molfile plugin API.
> Did you consider maybe using OpenBabel for that?  Trajectory support is
> not very great yet, but in the long run, it might make sense to
> centralize file format parsing to a central location.

I did not implement the trajectory parsing myself but I'm using the VMD
plugins for this (in case my email wasn't clear in this point).
The molfile API is meant as such a central location. And it supports all
trajectory formats I know of, including the different versions of DCD.
The molfile API also includes a plugin which uses OpenBabel in case the
builtin plugins don't support the format.


ORNL/UT Center for Molecular Biophysics cmb.ornl.gov
865-241-1537, ORNL PO BOX 2008 MS6309
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